CAS 20609-71-6 | Propanoic acid, 3-bromo-2-methyl-, methyl ester | CAS Number 20609-71-6

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20609-71-6 | Propanoic acid, 3-bromo-2-methyl-, methyl ester

CAS No: 20609-71-6 Catalog No: AG002AIV MDL No:MFCD00065151

Product Description

Catalog Number:

AG002AIV

Chemical Name:

Propanoic acid, 3-bromo-2-methyl-, methyl ester

CAS Number:

20609-71-6

Molecular Formula:

C5H9BrO2

Molecular Weight:

181.0278

MDL Number:

MFCD00065151

IUPAC Name:

methyl 3-bromo-2-methylpropanoate

InChI:

InChI=1S/C5H9BrO2/c1-4(3-6)5(7)8-2/h4H,3H2,1-2H3

InChI Key:

FKWNAVCXZSQYTA-UHFFFAOYSA-N

SMILES:

CC(C(=O)OC)CBr

Properties

Complexity:

82.5

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

179.979g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

181.029g/mol

Monoisotopic Mass:

179.979g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
Focusing mutations into the P. fluorescens esterase binding site increases enantioselectivity more effectively than distant mutations.	Chemistry & biology 20050101
Mutations in distant residues moderately increase the enantioselectivity of Pseudomonas fluorescens esterase towards methyl 3bromo-2-methylpropanoate and ethyl 3phenylbutyrate.	Chemistry (Weinheim an der Bergstrasse, Germany) 20030509